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Information card for entry 4507385
Preview
| Coordinates | 4507385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Tetraphenylhexadiynediol and Dimethylpyridone |
|---|---|
| Chemical name | 1,1,6,6-Tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,6-dimethyl-2(1H)-pyridone) |
| Formula | C44 H40 N2 O4 |
| Calculated formula | C44 H40 N2 O4 |
| SMILES | OC(C#CC#CC(c1ccccc1)(O)c1ccccc1)(c1ccccc1)c1ccccc1.O=C1[C@H]2C=C[C@@](N1C)([C@@H]1C(=O)N([C@]2(C=C1)C)C)C |
| Title of publication | Unexpected Molecular Flip in Solid-State Photodimerization |
| Authors of publication | Sreevidya, Thekku Veedu; Cao, Deng-Ke; Lavy, Tali; Botoshansky, Mark; Kaftory, Menahem |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 936 |
| a | 10.238 ± 0.008 Å |
| b | 9.059 ± 0.006 Å |
| c | 19.82 ± 0.02 Å |
| α | 90° |
| β | 112.86 ± 0.04° |
| γ | 90° |
| Cell volume | 1694 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179609 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/73. |
4507385.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507385.cif |
| 73952 | 2013-02-21 | cif/ Adding structures of 4507381, 4507382, 4507383, 4507384, 4507385 via cif-deposit CGI script. |
4507385.cif |
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